[CP2K:1459] molecular dipoles of charged molecules

Laino Teodoro teodor... at gmail.com
Sun Oct 19 07:11:46 UTC 2008

hi axel,

you can specify the reference point for the calculation of the  
electrical dipole moments.
Have a look at :


or do you refer to this keywords?

in which case I do agree.. they were never properly updated..

Don't forget always to specify the keywords in your messages..

On 19 Oct 2008, at 03:32, Axel wrote:

> hi,
> this is a bit of a badly conditioned problem, but i noticed
> that the molecular dipole value computed for charged molecules
> does not take out any net charge and thus makes the resulting
> dipole strongly position dependent, and thus practically useless.
> i've met the same problem while writing a visualization tool for
> VMD and ultimately decided to remove the total charge at the
> center of the molecule to retain position independent results
> (and visualizations).
> are there any opinions on this matter?
> or even examples for where the current
> implementation is useful.
> thanks,
>     axel.
> >

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